methyl 2-cyano-3-quinolin-4-ylprop-2-enoate

C14H10N2O2 — CID 91169635

IUPACmethyl 2-cyano-3-quinolin-4-ylprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccnc2ccccc12
InChIInChI=1S/C14H10N2O2/c1-18-14(17)11(9-15)8-10-6-7-16-13-5-3-2-4-12(10)13/h2-8H,1H3
InChIKeyYDIHIKUPTKFDGC-UHFFFAOYSA-N
MW238.25 g/mol
LogP2.31
Rot. Bonds2

About methyl 2-cyano-3-quinolin-4-ylprop-2-enoate

methyl 2-cyano-3-quinolin-4-ylprop-2-enoate (PubChem CID 91169635) has the molecular formula C14H10N2O2 and a molecular weight of 238.25 g/mol. Its IUPAC name is methyl 2-cyano-3-quinolin-4-ylprop-2-enoate.

Molecular Properties

Compound Namemethyl 2-cyano-3-quinolin-4-ylprop-2-enoate
PubChem CID91169635
Molecular FormulaC14H10N2O2
Molecular Weight238.25 g/mol
Exact Mass238.07
IUPAC Namemethyl 2-cyano-3-quinolin-4-ylprop-2-enoate
SMILESCOC(=O)C(C#N)=Cc1ccnc2ccccc12
InChIInChI=1S/C14H10N2O2/c1-18-14(17)11(9-15)8-10-6-7-16-13-5-3-2-4-12(10)13/h2-8H,1H3
InChIKeyYDIHIKUPTKFDGC-UHFFFAOYSA-N
XLogP2.31
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.25
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-2-cyano-N-[(1S)-1-phenylethyl]-3-quinolin-4-ylprop-2-enamide
CID 24992577
(E)-2-cyano-N-[(1S)-1-phenylbutyl]-3-quinolin-4-ylprop-2-enamide
CID 24992578
methyl (Z)-2-cyano-3-isoquinolin-4-ylprop-2-enoate
CID 117072545
methyl (E)-2-cyano-3-(2,3-dimethoxyphenyl)prop-2-enoate
CID 6138999
(E)-N-[(2-chlorophenyl)methyl]-2-cyano-3-quinolin-4-ylprop-2-enamide
CID 59578757
2-(benzenesulfonyl)-3-quinolin-4-ylprop-2-enenitrile
CID 54401194
methyl 2-cyano-3-(2-ethylphenyl)prop-2-enoate
CID 86010028
methyl N-[(E)-quinolin-4-ylmethylideneamino]carbamate
CID 5354484
quinoline-4-carbonyl cyanide
CID 119091066
4-[(E)-2-fluoroprop-1-enyl]quinoline
CID 173227101
methyl (E)-2-cyano-3-[3-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]prop-2-enoate
CID 167893561
methyl (E)-3-(2-chloro-4-iodo-3-pyridinyl)-2-cyanoprop-2-enoate
CID 117072544

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-3-quinolin-4-ylprop-2-enoate?
The IUPAC name of methyl 2-cyano-3-quinolin-4-ylprop-2-enoate (CID 91169635) is methyl 2-cyano-3-quinolin-4-ylprop-2-enoate.
What is the SMILES notation for methyl 2-cyano-3-quinolin-4-ylprop-2-enoate?
The canonical SMILES for methyl 2-cyano-3-quinolin-4-ylprop-2-enoate is COC(=O)C(C#N)=Cc1ccnc2ccccc12.
What is the InChIKey of methyl 2-cyano-3-quinolin-4-ylprop-2-enoate?
The InChIKey is YDIHIKUPTKFDGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O2/c1-18-14(17)11(9-15)8-10-6-7-16-13-5-3-2-4-12(10)13/h2-8H,1H3.
What are the key properties of methyl 2-cyano-3-quinolin-4-ylprop-2-enoate?
methyl 2-cyano-3-quinolin-4-ylprop-2-enoate has a molecular weight of 238.25 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-3-quinolin-4-ylprop-2-enoate is sourced from PubChem (CID 91169635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).